Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 39 11 3035 1398 204 Max 67 40 12 3041 1423 208 Sum 4777 2869 805 218559 101549 14841 bravais-lattice index = 14 lattice parameter (alat) = 13.6376 a.u. unit-cell volume = 1793.5075 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.637646 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 218559 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 366, 168) NL pseudopotentials 0.93 Mb ( 183, 332) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3036) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 366, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.70 Mb ( 332, 2, 168) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 139.99770, renormalised to 140.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 14.3 secs total energy = -1070.42123378 Ry Harris-Foulkes estimate = -1086.74392421 Ry estimated scf accuracy < 19.44505033 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 32.1 secs total energy = -1063.90165336 Ry Harris-Foulkes estimate = -1137.97480592 Ry estimated scf accuracy < 303.20607385 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 51.0 secs total energy = -1083.06920094 Ry Harris-Foulkes estimate = -1085.22598255 Ry estimated scf accuracy < 8.03559076 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 2.0 total cpu time spent up to now is 59.3 secs total energy = -1083.51206643 Ry Harris-Foulkes estimate = -1083.67276274 Ry estimated scf accuracy < 1.79327260 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 6.1 total cpu time spent up to now is 71.0 secs total energy = -1084.09399679 Ry Harris-Foulkes estimate = -1084.11935911 Ry estimated scf accuracy < 0.27984799 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 6.3 total cpu time spent up to now is 82.9 secs total energy = -1084.09886764 Ry Harris-Foulkes estimate = -1084.11103812 Ry estimated scf accuracy < 0.12893878 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 6.9 total cpu time spent up to now is 96.9 secs total energy = -1084.14808858 Ry Harris-Foulkes estimate = -1084.15435182 Ry estimated scf accuracy < 1.22383601 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 5.3 total cpu time spent up to now is 111.4 secs total energy = -1084.31027886 Ry Harris-Foulkes estimate = -1084.31364046 Ry estimated scf accuracy < 2.99152611 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 119.7 secs total energy = -1084.23369521 Ry Harris-Foulkes estimate = -1084.34815709 Ry estimated scf accuracy < 2.43222672 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 4.5 total cpu time spent up to now is 132.5 secs total energy = -1084.13524817 Ry Harris-Foulkes estimate = -1084.32166794 Ry estimated scf accuracy < 1.27235935 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 6.2 total cpu time spent up to now is 144.4 secs total energy = -1084.08240041 Ry Harris-Foulkes estimate = -1084.17129801 Ry estimated scf accuracy < 0.39305666 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 6.0 total cpu time spent up to now is 156.0 secs total energy = -1084.10560141 Ry Harris-Foulkes estimate = -1084.10948171 Ry estimated scf accuracy < 0.04571503 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 1.2 total cpu time spent up to now is 163.8 secs total energy = -1084.09173483 Ry Harris-Foulkes estimate = -1084.10605157 Ry estimated scf accuracy < 0.03441811 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 5.2 total cpu time spent up to now is 175.0 secs total energy = -1084.10139699 Ry Harris-Foulkes estimate = -1084.10173303 Ry estimated scf accuracy < 0.00302413 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.16E-06, avg # of iterations = 5.2 total cpu time spent up to now is 185.6 secs total energy = -1084.10099362 Ry Harris-Foulkes estimate = -1084.10155588 Ry estimated scf accuracy < 0.00188001 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 5.5 total cpu time spent up to now is 196.7 secs total energy = -1084.10133056 Ry Harris-Foulkes estimate = -1084.10133150 Ry estimated scf accuracy < 0.00001026 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 5.0 total cpu time spent up to now is 214.6 secs total energy = -1084.10139711 Ry Harris-Foulkes estimate = -1084.10139724 Ry estimated scf accuracy < 0.00005819 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 2.3 total cpu time spent up to now is 223.3 secs total energy = -1084.10139667 Ry Harris-Foulkes estimate = -1084.10139808 Ry estimated scf accuracy < 0.00009518 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 1.5 total cpu time spent up to now is 231.3 secs total energy = -1084.10139645 Ry Harris-Foulkes estimate = -1084.10139764 Ry estimated scf accuracy < 0.00005821 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 239.3 secs total energy = -1084.10139549 Ry Harris-Foulkes estimate = -1084.10139666 Ry estimated scf accuracy < 0.00006047 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 4.8 total cpu time spent up to now is 250.0 secs total energy = -1084.10139657 Ry Harris-Foulkes estimate = -1084.10139696 Ry estimated scf accuracy < 0.00006533 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 257.9 secs total energy = -1084.10139996 Ry Harris-Foulkes estimate = -1084.10139681 Ry estimated scf accuracy < 0.00004393 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 267.9 secs total energy = -1084.10139735 Ry Harris-Foulkes estimate = -1084.10140144 Ry estimated scf accuracy < 0.00009783 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 275.8 secs total energy = -1084.10139007 Ry Harris-Foulkes estimate = -1084.10139760 Ry estimated scf accuracy < 0.00006630 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 285.9 secs total energy = -1084.10139082 Ry Harris-Foulkes estimate = -1084.10139239 Ry estimated scf accuracy < 0.00001305 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 4.5 total cpu time spent up to now is 296.1 secs total energy = -1084.10139186 Ry Harris-Foulkes estimate = -1084.10139194 Ry estimated scf accuracy < 0.00000071 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 5.5 total cpu time spent up to now is 312.3 secs total energy = -1084.10139212 Ry Harris-Foulkes estimate = -1084.10139237 Ry estimated scf accuracy < 0.00000154 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 1.5 total cpu time spent up to now is 320.4 secs total energy = -1084.10139219 Ry Harris-Foulkes estimate = -1084.10139221 Ry estimated scf accuracy < 0.00000005 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 5.0 total cpu time spent up to now is 336.8 secs total energy = -1084.10139226 Ry Harris-Foulkes estimate = -1084.10139228 Ry estimated scf accuracy < 0.00000047 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 344.6 secs total energy = -1084.10139224 Ry Harris-Foulkes estimate = -1084.10139227 Ry estimated scf accuracy < 0.00000032 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.7 total cpu time spent up to now is 354.2 secs total energy = -1084.10139224 Ry Harris-Foulkes estimate = -1084.10139224 Ry estimated scf accuracy < 0.00000006 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 4.7 total cpu time spent up to now is 364.4 secs total energy = -1084.10139224 Ry Harris-Foulkes estimate = -1084.10139224 Ry estimated scf accuracy < 0.00000003 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 4.8 total cpu time spent up to now is 374.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12627 PWs) bands (ev): -70.7482 -70.7482 -70.7459 -70.7459 -70.7459 -70.7459 -70.7459 -70.7459 -42.0096 -42.0096 -42.0049 -42.0049 -42.0049 -42.0049 -41.9919 -41.9919 -32.2589 -32.2589 -32.2024 -32.2024 -32.1629 -32.1629 -32.1629 -32.1629 -31.9651 -31.9651 -31.9651 -31.9651 -31.9434 -31.9434 -31.9434 -31.9434 -15.0990 -15.0990 -14.3967 -14.3967 -11.9196 -11.9196 -11.1504 -11.1504 -11.1504 -11.1504 -11.0829 -11.0829 -11.0829 -11.0829 -11.0825 -11.0825 -10.9564 -10.9564 -10.9483 -10.9483 -10.9483 -10.9483 -10.5916 -10.5916 -10.5916 -10.5916 -10.4483 -10.4483 -2.0943 -2.0943 -2.0943 -2.0943 -2.0369 -2.0369 -0.1504 -0.1504 -0.1504 -0.1504 -0.0109 -0.0109 1.0410 1.0410 1.0668 1.0668 1.0668 1.0668 1.9147 1.9147 2.2555 2.2555 2.2555 2.2555 2.5931 2.5931 2.5931 2.5931 2.6597 2.6597 2.6733 2.6733 2.6733 2.6733 2.7205 2.7205 2.7205 2.7205 2.7251 2.7251 2.7401 2.7401 2.8738 2.8738 3.1651 3.1651 3.2506 3.2506 3.2506 3.2506 3.4472 3.4472 3.4472 3.4472 3.4550 3.4550 3.9691 3.9691 3.9691 3.9691 4.0349 4.0349 4.0349 4.0349 4.0376 4.0376 4.1785 4.1785 4.2347 4.2347 4.2347 4.2347 4.9784 4.9784 5.0880 5.0880 5.0880 5.0880 5.2272 5.2272 5.2272 5.2272 5.2512 5.2512 5.4300 5.4300 5.4544 5.4544 5.4544 5.4544 5.4732 5.4732 5.4732 5.4732 5.6535 5.6535 5.8210 5.8210 5.8210 5.8210 7.0557 7.0557 7.2642 7.2642 7.2642 7.2642 7.4254 7.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9898 0.9898 0.9434 0.9434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 12687 PWs) bands (ev): -70.7480 -70.7480 -70.7462 -70.7462 -70.7459 -70.7459 -70.7459 -70.7459 -42.0088 -42.0088 -42.0049 -42.0049 -42.0042 -42.0042 -41.9935 -41.9935 -32.2505 -32.2505 -32.2012 -32.2012 -32.1723 -32.1723 -32.1624 -32.1624 -31.9658 -31.9658 -31.9623 -31.9623 -31.9469 -31.9469 -31.9434 -31.9434 -15.0290 -15.0290 -14.4743 -14.4743 -11.8383 -11.8383 -11.3224 -11.3224 -11.1638 -11.1638 -11.1615 -11.1615 -11.1366 -11.1366 -11.1328 -11.1328 -10.8631 -10.8631 -10.8601 -10.8601 -10.7783 -10.7783 -10.6157 -10.6157 -10.6151 -10.6151 -10.4682 -10.4682 -2.0183 -2.0183 -1.9845 -1.9845 -1.8311 -1.8311 -0.4910 -0.4910 -0.2859 -0.2859 -0.1873 -0.1873 1.1918 1.1918 1.2388 1.2388 1.2641 1.2641 1.9285 1.9285 2.2153 2.2153 2.2387 2.2387 2.3241 2.3241 2.3747 2.3747 2.3812 2.3812 2.4056 2.4056 2.5357 2.5357 2.6333 2.6333 2.7423 2.7423 2.7528 2.7528 2.7882 2.7882 3.0237 3.0237 3.1778 3.1778 3.1839 3.1839 3.3836 3.3836 3.4456 3.4456 3.4695 3.4695 3.7679 3.7679 3.8575 3.8575 3.8754 3.8754 4.0227 4.0227 4.2128 4.2128 4.2728 4.2728 4.2817 4.2817 4.3481 4.3481 4.3514 4.3514 4.9698 4.9698 4.9985 4.9985 5.1259 5.1259 5.1897 5.1897 5.2733 5.2733 5.2881 5.2881 5.3497 5.3497 5.4210 5.4210 5.4628 5.4628 5.5424 5.5424 5.5961 5.5961 5.6202 5.6202 5.7994 5.7994 5.8266 5.8266 7.1583 7.1583 7.1877 7.1877 7.2397 7.2397 7.3056 7.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.7665 0.7665 0.5245 0.5245 0.0118 0.0118 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 12716 PWs) bands (ev): -70.7476 -70.7476 -70.7465 -70.7465 -70.7459 -70.7459 -70.7459 -70.7459 -42.0082 -42.0082 -42.0049 -42.0049 -42.0029 -42.0029 -41.9955 -41.9955 -32.2401 -32.2401 -32.1962 -32.1962 -32.1875 -32.1875 -32.1619 -32.1619 -31.9664 -31.9664 -31.9554 -31.9554 -31.9544 -31.9544 -31.9434 -31.9434 -14.9306 -14.9306 -14.5802 -14.5802 -11.6459 -11.6459 -11.5876 -11.5876 -11.1782 -11.1782 -11.1780 -11.1780 -11.1629 -11.1629 -11.1603 -11.1603 -10.7773 -10.7773 -10.7732 -10.7732 -10.6829 -10.6829 -10.6600 -10.6600 -10.6571 -10.6571 -10.4951 -10.4951 -1.9325 -1.9325 -1.8930 -1.8930 -1.2966 -1.2966 -1.1261 -1.1261 -0.4242 -0.4242 -0.3426 -0.3426 1.3786 1.3786 1.4831 1.4831 1.5364 1.5364 1.6885 1.6885 2.1847 2.1847 2.1871 2.1871 2.2480 2.2480 2.2524 2.2524 2.3164 2.3164 2.3392 2.3392 2.4158 2.4158 2.4368 2.4368 2.7046 2.7046 2.7140 2.7140 2.8962 2.8962 2.9265 2.9265 3.0118 3.0118 3.1063 3.1063 3.1858 3.1858 3.4616 3.4616 3.5804 3.5804 3.8206 3.8206 3.8345 3.8345 4.1510 4.1510 4.1733 4.1733 4.2180 4.2180 4.4129 4.4129 4.4237 4.4237 4.5554 4.5554 4.5580 4.5580 4.9439 4.9439 5.0393 5.0393 5.0652 5.0652 5.0927 5.0927 5.0997 5.0997 5.2862 5.2862 5.4532 5.4532 5.4714 5.4714 5.4923 5.4923 5.5803 5.5803 5.5933 5.5933 5.7425 5.7425 5.7874 5.7874 5.7898 5.7898 7.0157 7.0157 7.1246 7.1246 7.1770 7.1770 7.3562 7.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5583 0.5583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 12687 PWs) bands (ev): -70.7480 -70.7480 -70.7462 -70.7462 -70.7459 -70.7459 -70.7459 -70.7459 -42.0088 -42.0088 -42.0049 -42.0049 -42.0042 -42.0042 -41.9935 -41.9935 -32.2505 -32.2505 -32.2012 -32.2012 -32.1723 -32.1723 -32.1624 -32.1624 -31.9658 -31.9658 -31.9623 -31.9623 -31.9469 -31.9469 -31.9434 -31.9434 -15.0290 -15.0290 -14.4743 -14.4743 -11.8383 -11.8383 -11.3224 -11.3224 -11.1638 -11.1638 -11.1615 -11.1615 -11.1366 -11.1366 -11.1328 -11.1328 -10.8631 -10.8631 -10.8601 -10.8601 -10.7783 -10.7783 -10.6157 -10.6157 -10.6151 -10.6151 -10.4682 -10.4682 -2.0183 -2.0183 -1.9845 -1.9845 -1.8311 -1.8311 -0.4910 -0.4910 -0.2859 -0.2859 -0.1873 -0.1873 1.1918 1.1918 1.2388 1.2388 1.2641 1.2641 1.9285 1.9285 2.2153 2.2153 2.2387 2.2387 2.3241 2.3241 2.3747 2.3747 2.3812 2.3812 2.4056 2.4056 2.5357 2.5357 2.6333 2.6333 2.7423 2.7423 2.7528 2.7528 2.7882 2.7882 3.0237 3.0237 3.1778 3.1778 3.1839 3.1839 3.3836 3.3836 3.4456 3.4456 3.4695 3.4695 3.7679 3.7679 3.8575 3.8575 3.8754 3.8754 4.0228 4.0228 4.2128 4.2128 4.2728 4.2728 4.2817 4.2817 4.3481 4.3481 4.3514 4.3514 4.9698 4.9698 4.9985 4.9985 5.1259 5.1259 5.1897 5.1897 5.2733 5.2733 5.2881 5.2881 5.3497 5.3497 5.4210 5.4210 5.4628 5.4628 5.5424 5.5424 5.5961 5.5961 5.6202 5.6202 5.7994 5.7994 5.8267 5.8267 7.1583 7.1583 7.1877 7.1877 7.2397 7.2397 7.3056 7.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.7665 0.7665 0.5245 0.5245 0.0118 0.0118 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 12711 PWs) bands (ev): -70.7479 -70.7479 -70.7463 -70.7463 -70.7459 -70.7459 -70.7459 -70.7459 -42.0085 -42.0085 -42.0054 -42.0054 -42.0035 -42.0035 -41.9941 -41.9941 -32.2469 -32.2469 -32.2028 -32.2028 -32.1703 -32.1703 -32.1662 -32.1662 -31.9639 -31.9639 -31.9638 -31.9638 -31.9456 -31.9456 -31.9455 -31.9455 -15.0009 -15.0009 -14.5049 -14.5049 -11.8122 -11.8122 -11.2726 -11.2726 -11.2625 -11.2625 -11.2504 -11.2504 -11.0753 -11.0753 -11.0745 -11.0745 -10.9816 -10.9816 -10.7558 -10.7558 -10.7539 -10.7539 -10.6804 -10.6804 -10.5652 -10.5652 -10.4722 -10.4722 -1.9568 -1.9568 -1.9286 -1.9286 -1.8131 -1.8131 -0.4839 -0.4839 -0.4019 -0.4019 -0.2985 -0.2985 1.2805 1.2805 1.2832 1.2832 1.3286 1.3286 1.9429 1.9429 2.0403 2.0403 2.0691 2.0691 2.2614 2.2614 2.3131 2.3131 2.3314 2.3314 2.3688 2.3688 2.4778 2.4778 2.7565 2.7565 2.8747 2.8747 2.9302 2.9302 2.9690 2.9690 3.0704 3.0704 3.1324 3.1324 3.2839 3.2839 3.2851 3.2851 3.4569 3.4569 3.4813 3.4813 3.6634 3.6634 3.6986 3.6986 3.9303 3.9303 4.0257 4.0257 4.0725 4.0725 4.0975 4.0975 4.2241 4.2241 4.5317 4.5317 4.6138 4.6138 4.6366 4.6366 5.0725 5.0725 5.1398 5.1398 5.2819 5.2819 5.3215 5.3215 5.3675 5.3675 5.4300 5.4300 5.4434 5.4434 5.4728 5.4728 5.5082 5.5082 5.5579 5.5579 5.6561 5.6561 5.7711 5.7711 5.8637 5.8637 7.1159 7.1159 7.2206 7.2206 7.2449 7.2449 7.3197 7.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6349 0.6349 0.0868 0.0868 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 12682 PWs) bands (ev): -70.7475 -70.7475 -70.7467 -70.7467 -70.7459 -70.7459 -70.7459 -70.7459 -42.0077 -42.0077 -42.0056 -42.0056 -42.0016 -42.0016 -41.9965 -41.9965 -32.2340 -32.2340 -32.2047 -32.2047 -32.1815 -32.1815 -32.1651 -32.1651 -31.9653 -31.9653 -31.9580 -31.9580 -31.9518 -31.9518 -31.9448 -31.9448 -14.8805 -14.8805 -14.6328 -14.6328 -11.6459 -11.6459 -11.4760 -11.4760 -11.3553 -11.3553 -11.2998 -11.2998 -11.0642 -11.0642 -11.0144 -11.0144 -10.9078 -10.9078 -10.8017 -10.8017 -10.6723 -10.6723 -10.6526 -10.6526 -10.5696 -10.5696 -10.4990 -10.4990 -1.8502 -1.8502 -1.8075 -1.8075 -1.4043 -1.4043 -0.9758 -0.9758 -0.5715 -0.5715 -0.4876 -0.4876 1.4936 1.4936 1.5485 1.5485 1.6206 1.6206 1.7277 1.7277 1.9150 1.9150 2.0151 2.0151 2.0708 2.0708 2.1036 2.1036 2.2942 2.2942 2.3345 2.3345 2.5130 2.5130 2.6334 2.6334 2.8034 2.8034 2.9233 2.9233 2.9330 2.9330 3.0469 3.0469 3.1621 3.1621 3.1872 3.1872 3.2793 3.2793 3.3375 3.3375 3.4709 3.4709 3.6688 3.6688 3.7852 3.7852 4.0238 4.0238 4.0581 4.0581 4.1892 4.1892 4.2962 4.2962 4.3349 4.3349 4.4355 4.4355 4.7406 4.7406 4.8158 4.8158 4.8467 4.8467 5.2064 5.2064 5.2777 5.2777 5.3256 5.3256 5.3697 5.3697 5.4428 5.4428 5.4767 5.4767 5.5201 5.5201 5.6217 5.6217 5.6278 5.6278 5.7340 5.7340 5.7586 5.7586 5.8516 5.8516 7.0438 7.0438 7.1338 7.1338 7.2209 7.2209 7.2822 7.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.7033 0.7033 0.0654 0.0654 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 12696 PWs) bands (ev): -70.7476 -70.7476 -70.7465 -70.7465 -70.7459 -70.7459 -70.7459 -70.7459 -42.0080 -42.0080 -42.0053 -42.0053 -42.0026 -42.0026 -41.9955 -41.9955 -32.2395 -32.2395 -32.2014 -32.2014 -32.1812 -32.1812 -32.1636 -32.1636 -31.9658 -31.9658 -31.9587 -31.9587 -31.9509 -31.9509 -31.9442 -31.9442 -14.9306 -14.9306 -14.5801 -14.5801 -11.7138 -11.7138 -11.3914 -11.3914 -11.3783 -11.3783 -11.2524 -11.2524 -11.0978 -11.0978 -10.9849 -10.9849 -10.9311 -10.9311 -10.7692 -10.7692 -10.7076 -10.7076 -10.6377 -10.6377 -10.6039 -10.6039 -10.4900 -10.4900 -1.9176 -1.9176 -1.8388 -1.8388 -1.5555 -1.5555 -0.8088 -0.8088 -0.5330 -0.5330 -0.3723 -0.3723 1.4091 1.4091 1.4205 1.4205 1.5400 1.5400 1.8297 1.8297 2.0188 2.0188 2.0317 2.0317 2.1061 2.1061 2.2545 2.2545 2.3415 2.3415 2.3767 2.3767 2.4333 2.4333 2.5084 2.5084 2.8468 2.8468 2.9416 2.9416 2.9648 2.9648 2.9969 2.9969 3.0337 3.0337 3.1939 3.1939 3.2502 3.2502 3.3745 3.3745 3.4506 3.4506 3.7897 3.7897 3.8097 3.8097 3.9992 3.9992 4.0460 4.0460 4.1167 4.1167 4.3799 4.3799 4.4470 4.4470 4.5234 4.5234 4.6459 4.6459 4.7183 4.7183 4.9981 4.9981 5.0276 5.0276 5.2706 5.2706 5.3071 5.3071 5.3661 5.3661 5.4203 5.4203 5.4311 5.4311 5.5123 5.5123 5.5703 5.5703 5.6019 5.6019 5.7238 5.7238 5.7736 5.7736 5.8363 5.8363 7.0806 7.0806 7.1756 7.1756 7.2440 7.2440 7.2940 7.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7998 0.7998 0.2150 0.2150 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 12716 PWs) bands (ev): -70.7476 -70.7476 -70.7465 -70.7465 -70.7459 -70.7459 -70.7459 -70.7459 -42.0082 -42.0082 -42.0049 -42.0049 -42.0029 -42.0029 -41.9955 -41.9955 -32.2401 -32.2401 -32.1961 -32.1961 -32.1876 -32.1876 -32.1619 -32.1619 -31.9664 -31.9664 -31.9554 -31.9554 -31.9544 -31.9544 -31.9434 -31.9434 -14.9306 -14.9306 -14.5802 -14.5802 -11.6459 -11.6459 -11.5876 -11.5876 -11.1782 -11.1782 -11.1780 -11.1780 -11.1629 -11.1629 -11.1603 -11.1603 -10.7773 -10.7773 -10.7732 -10.7732 -10.6829 -10.6829 -10.6600 -10.6600 -10.6571 -10.6571 -10.4951 -10.4951 -1.9325 -1.9325 -1.8930 -1.8930 -1.2966 -1.2966 -1.1262 -1.1262 -0.4242 -0.4242 -0.3426 -0.3426 1.3786 1.3786 1.4831 1.4831 1.5364 1.5364 1.6885 1.6885 2.1847 2.1847 2.1871 2.1871 2.2480 2.2480 2.2524 2.2524 2.3164 2.3164 2.3392 2.3392 2.4158 2.4158 2.4368 2.4368 2.7046 2.7046 2.7140 2.7140 2.8962 2.8962 2.9265 2.9265 3.0118 3.0118 3.1063 3.1063 3.1858 3.1858 3.4616 3.4616 3.5804 3.5804 3.8206 3.8206 3.8345 3.8345 4.1510 4.1510 4.1733 4.1733 4.2180 4.2180 4.4129 4.4129 4.4237 4.4237 4.5554 4.5554 4.5580 4.5580 4.9439 4.9439 5.0393 5.0393 5.0652 5.0652 5.0927 5.0927 5.0997 5.0997 5.2862 5.2862 5.4532 5.4532 5.4714 5.4714 5.4923 5.4923 5.5803 5.5803 5.5933 5.5933 5.7425 5.7425 5.7874 5.7874 5.7898 5.7898 7.0157 7.0157 7.1246 7.1246 7.1770 7.1770 7.3562 7.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5583 0.5583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 12682 PWs) bands (ev): -70.7475 -70.7475 -70.7467 -70.7467 -70.7459 -70.7459 -70.7459 -70.7459 -42.0077 -42.0077 -42.0056 -42.0056 -42.0016 -42.0016 -41.9965 -41.9965 -32.2340 -32.2340 -32.2047 -32.2047 -32.1815 -32.1815 -32.1651 -32.1651 -31.9653 -31.9653 -31.9580 -31.9580 -31.9518 -31.9518 -31.9448 -31.9448 -14.8805 -14.8805 -14.6328 -14.6328 -11.6459 -11.6459 -11.4761 -11.4761 -11.3553 -11.3553 -11.2998 -11.2998 -11.0642 -11.0642 -11.0144 -11.0144 -10.9078 -10.9078 -10.8017 -10.8017 -10.6723 -10.6723 -10.6526 -10.6526 -10.5696 -10.5696 -10.4990 -10.4990 -1.8502 -1.8502 -1.8075 -1.8075 -1.4043 -1.4043 -0.9758 -0.9758 -0.5715 -0.5715 -0.4876 -0.4876 1.4936 1.4936 1.5485 1.5485 1.6205 1.6205 1.7277 1.7277 1.9150 1.9150 2.0151 2.0151 2.0708 2.0708 2.1036 2.1036 2.2942 2.2942 2.3345 2.3345 2.5130 2.5130 2.6334 2.6334 2.8034 2.8034 2.9233 2.9233 2.9330 2.9330 3.0469 3.0469 3.1621 3.1621 3.1872 3.1872 3.2793 3.2793 3.3375 3.3375 3.4709 3.4709 3.6688 3.6688 3.7852 3.7852 4.0238 4.0238 4.0581 4.0581 4.1892 4.1892 4.2962 4.2962 4.3349 4.3349 4.4355 4.4355 4.7406 4.7406 4.8158 4.8158 4.8467 4.8467 5.2064 5.2064 5.2777 5.2777 5.3256 5.3256 5.3697 5.3697 5.4428 5.4428 5.4767 5.4767 5.5201 5.5201 5.6217 5.6217 5.6278 5.6278 5.7340 5.7340 5.7586 5.7586 5.8516 5.8516 7.0438 7.0438 7.1338 7.1338 7.2209 7.2209 7.2822 7.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.7033 0.7033 0.0654 0.0654 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 12686 PWs) bands (ev): -70.7471 -70.7471 -70.7471 -70.7471 -70.7459 -70.7459 -70.7459 -70.7459 -42.0067 -42.0067 -42.0067 -42.0067 -41.9991 -41.9991 -41.9990 -41.9990 -32.2196 -32.2196 -32.2196 -32.2196 -32.1729 -32.1729 -32.1729 -32.1729 -31.9620 -31.9620 -31.9620 -31.9620 -31.9481 -31.9481 -31.9481 -31.9481 -14.7579 -14.7579 -14.7579 -14.7579 -11.5420 -11.5420 -11.5420 -11.5420 -11.3521 -11.3521 -11.3521 -11.3521 -11.0391 -11.0391 -11.0391 -11.0391 -10.8842 -10.8842 -10.8842 -10.8842 -10.6460 -10.6460 -10.6460 -10.6460 -10.5159 -10.5159 -10.5159 -10.5159 -1.7578 -1.7578 -1.7578 -1.7578 -1.1867 -1.1867 -1.1867 -1.1867 -0.6379 -0.6379 -0.6379 -0.6379 1.5861 1.5861 1.5861 1.5861 1.8134 1.8134 1.8134 1.8134 1.8244 1.8244 1.8244 1.8244 1.9130 1.9130 1.9130 1.9130 2.2428 2.2428 2.2428 2.2428 2.8593 2.8593 2.8593 2.8593 2.8943 2.8943 2.8943 2.8943 3.1094 3.1094 3.1094 3.1094 3.1441 3.1441 3.1441 3.1441 3.2050 3.2050 3.2050 3.2050 3.5785 3.5785 3.5785 3.5785 3.7870 3.7870 3.7870 3.7870 4.1352 4.1352 4.1352 4.1352 4.2678 4.2678 4.2678 4.2678 4.3331 4.3331 4.3331 4.3331 4.9796 4.9796 4.9796 4.9796 5.3545 5.3545 5.3545 5.3545 5.3828 5.3828 5.3828 5.3828 5.4845 5.4845 5.4845 5.4845 5.5847 5.5847 5.5847 5.5847 5.6773 5.6773 5.6773 5.6773 5.8548 5.8548 5.8548 5.8548 7.0366 7.0366 7.0366 7.0366 7.2113 7.2113 7.2113 7.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0083 0.0083 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 12682 PWs) bands (ev): -70.7475 -70.7475 -70.7467 -70.7467 -70.7459 -70.7459 -70.7459 -70.7459 -42.0077 -42.0077 -42.0056 -42.0056 -42.0016 -42.0016 -41.9965 -41.9965 -32.2340 -32.2340 -32.2047 -32.2047 -32.1815 -32.1815 -32.1651 -32.1651 -31.9653 -31.9653 -31.9580 -31.9580 -31.9518 -31.9518 -31.9448 -31.9448 -14.8805 -14.8805 -14.6328 -14.6328 -11.6459 -11.6459 -11.4761 -11.4761 -11.3553 -11.3553 -11.2998 -11.2998 -11.0642 -11.0642 -11.0144 -11.0144 -10.9078 -10.9078 -10.8017 -10.8017 -10.6723 -10.6723 -10.6526 -10.6526 -10.5696 -10.5696 -10.4990 -10.4990 -1.8502 -1.8502 -1.8075 -1.8075 -1.4043 -1.4043 -0.9758 -0.9758 -0.5715 -0.5715 -0.4876 -0.4876 1.4936 1.4936 1.5484 1.5484 1.6206 1.6206 1.7277 1.7277 1.9150 1.9150 2.0151 2.0151 2.0708 2.0708 2.1036 2.1036 2.2942 2.2942 2.3345 2.3345 2.5130 2.5130 2.6334 2.6334 2.8034 2.8034 2.9233 2.9233 2.9330 2.9330 3.0469 3.0469 3.1621 3.1621 3.1872 3.1872 3.2793 3.2793 3.3375 3.3375 3.4709 3.4709 3.6688 3.6688 3.7852 3.7852 4.0238 4.0238 4.0581 4.0581 4.1892 4.1892 4.2962 4.2962 4.3349 4.3349 4.4355 4.4355 4.7406 4.7406 4.8158 4.8158 4.8467 4.8467 5.2064 5.2064 5.2777 5.2777 5.3256 5.3256 5.3697 5.3697 5.4428 5.4428 5.4767 5.4767 5.5201 5.5201 5.6217 5.6217 5.6278 5.6278 5.7340 5.7340 5.7586 5.7586 5.8516 5.8516 7.0438 7.0438 7.1338 7.1338 7.2209 7.2209 7.2822 7.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.7033 0.7033 0.0654 0.0654 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 12696 PWs) bands (ev): -70.7476 -70.7476 -70.7465 -70.7465 -70.7459 -70.7459 -70.7459 -70.7459 -42.0080 -42.0080 -42.0053 -42.0053 -42.0026 -42.0026 -41.9955 -41.9955 -32.2395 -32.2395 -32.2014 -32.2014 -32.1812 -32.1812 -32.1636 -32.1636 -31.9658 -31.9658 -31.9587 -31.9587 -31.9509 -31.9509 -31.9442 -31.9442 -14.9306 -14.9306 -14.5801 -14.5801 -11.7138 -11.7138 -11.3914 -11.3914 -11.3783 -11.3783 -11.2524 -11.2524 -11.0978 -11.0978 -10.9849 -10.9849 -10.9311 -10.9311 -10.7692 -10.7692 -10.7076 -10.7076 -10.6377 -10.6377 -10.6039 -10.6039 -10.4900 -10.4900 -1.9176 -1.9176 -1.8388 -1.8388 -1.5555 -1.5555 -0.8088 -0.8088 -0.5330 -0.5330 -0.3723 -0.3723 1.4091 1.4091 1.4205 1.4205 1.5400 1.5400 1.8297 1.8297 2.0188 2.0188 2.0317 2.0317 2.1061 2.1061 2.2545 2.2545 2.3415 2.3415 2.3767 2.3767 2.4333 2.4333 2.5084 2.5084 2.8468 2.8468 2.9416 2.9416 2.9648 2.9648 2.9969 2.9969 3.0337 3.0337 3.1939 3.1939 3.2502 3.2502 3.3745 3.3745 3.4506 3.4506 3.7897 3.7897 3.8097 3.8097 3.9992 3.9992 4.0460 4.0460 4.1167 4.1167 4.3799 4.3799 4.4470 4.4470 4.5234 4.5234 4.6459 4.6459 4.7183 4.7183 4.9981 4.9981 5.0276 5.0276 5.2706 5.2706 5.3071 5.3071 5.3661 5.3661 5.4203 5.4203 5.4311 5.4311 5.5123 5.5123 5.5703 5.5703 5.6019 5.6019 5.7238 5.7238 5.7736 5.7736 5.8363 5.8363 7.0806 7.0806 7.1756 7.1756 7.2440 7.2440 7.2940 7.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7998 0.7998 0.2150 0.2150 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 12688 PWs) bands (ev): -70.7471 -70.7471 -70.7471 -70.7471 -70.7459 -70.7459 -70.7459 -70.7459 -42.0073 -42.0073 -42.0059 -42.0059 -41.9998 -41.9998 -41.9985 -41.9985 -32.2259 -32.2259 -32.2108 -32.2108 -32.1822 -32.1822 -32.1664 -32.1664 -31.9650 -31.9650 -31.9550 -31.9550 -31.9549 -31.9549 -31.9454 -31.9454 -14.7586 -14.7586 -14.7572 -14.7572 -11.4980 -11.4980 -11.4833 -11.4833 -11.4401 -11.4401 -11.4357 -11.4357 -10.9560 -10.9560 -10.9457 -10.9457 -10.9319 -10.9319 -10.9291 -10.9291 -10.6441 -10.6441 -10.6374 -10.6374 -10.5307 -10.5307 -10.5271 -10.5271 -1.7714 -1.7714 -1.7481 -1.7481 -1.2118 -1.2118 -1.1434 -1.1434 -0.6651 -0.6651 -0.6285 -0.6285 1.6333 1.6333 1.6366 1.6366 1.7569 1.7569 1.7729 1.7729 1.8867 1.8867 1.9002 1.9002 1.9273 1.9273 1.9358 1.9358 2.2626 2.2626 2.2821 2.2821 2.6701 2.6701 2.7038 2.7038 2.7500 2.7500 2.7587 2.7587 3.0285 3.0285 3.0788 3.0788 3.1077 3.1077 3.1837 3.1837 3.3856 3.3856 3.3960 3.3960 3.4715 3.4715 3.4854 3.4854 3.8578 3.8578 3.9531 3.9531 4.0958 4.0958 4.1212 4.1212 4.2920 4.2920 4.3060 4.3060 4.6360 4.6360 4.6425 4.6425 4.7619 4.7619 4.7857 4.7857 5.2856 5.2856 5.2903 5.2903 5.3901 5.3901 5.4219 5.4219 5.4528 5.4528 5.4622 5.4622 5.5250 5.5250 5.6192 5.6192 5.7364 5.7364 5.7461 5.7461 5.7732 5.7732 5.8326 5.8326 7.0524 7.0524 7.1615 7.1615 7.1772 7.1772 7.2508 7.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5706 0.5706 0.4848 0.4848 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2894 ev ! total energy = -1084.10139224 Ry Harris-Foulkes estimate = -1084.10139224 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -384.68958086 Ry hartree contribution = 242.44146156 Ry xc contribution = -258.39614565 Ry ewald contribution = -683.45519691 Ry smearing contrib. (-TS) = -0.00193038 Ry convergence has been achieved in 33 iterations Writing output data file W2O7.save init_run : 4.10s CPU 4.23s WALL ( 1 calls) electrons : 365.26s CPU 368.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 3.81s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 316.80s CPU 319.46s WALL ( 33 calls) sum_band : 44.80s CPU 45.26s WALL ( 33 calls) v_of_rho : 0.46s CPU 0.46s WALL ( 34 calls) v_h : 0.04s CPU 0.04s WALL ( 34 calls) v_xc : 0.41s CPU 0.42s WALL ( 34 calls) newd : 2.63s CPU 2.68s WALL ( 34 calls) mix_rho : 0.34s CPU 0.34s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.41s WALL ( 871 calls) cegterg : 310.94s CPU 313.42s WALL ( 429 calls) Called by sum_band: sum_band:bec : 3.16s CPU 3.16s WALL ( 429 calls) addusdens : 1.62s CPU 1.64s WALL ( 33 calls) Called by *egterg: h_psi : 179.72s CPU 182.03s WALL ( 2128 calls) s_psi : 15.30s CPU 15.39s WALL ( 2128 calls) g_psi : 0.26s CPU 0.26s WALL ( 1686 calls) cdiaghg : 82.89s CPU 83.09s WALL ( 2115 calls) cegterg:over : 13.16s CPU 13.10s WALL ( 1686 calls) cegterg:upda : 9.90s CPU 9.88s WALL ( 1686 calls) cegterg:last : 4.71s CPU 4.72s WALL ( 458 calls) cdiaghg:chol : 4.03s CPU 4.10s WALL ( 2115 calls) cdiaghg:inve : 3.24s CPU 3.26s WALL ( 2115 calls) cdiaghg:para : 6.25s CPU 6.38s WALL ( 4230 calls) Called by h_psi: h_psi:vloc : 151.17s CPU 153.44s WALL ( 2128 calls) h_psi:vnl : 28.24s CPU 28.25s WALL ( 2128 calls) add_vuspsi : 13.85s CPU 13.89s WALL ( 2128 calls) General routines calbec : 20.02s CPU 20.06s WALL ( 2557 calls) fft : 1.01s CPU 1.04s WALL ( 1038 calls) ffts : 0.10s CPU 0.10s WALL ( 268 calls) fftw : 170.89s CPU 173.53s WALL ( 862336 calls) interpolate : 0.39s CPU 0.39s WALL ( 268 calls) Parallel routines fft_scatter : 100.88s CPU 102.47s WALL ( 863642 calls) PWSCF : 6m15.98s CPU 6m22.25s WALL This run was terminated on: 8:39:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=